Molecule

ID:79787

General Information
Structure
Molecular Formula
C₂₅H₃₅O₃P
Molecular Mass
414.517361
Exact Mass
414.23238161
Charge
0
InChI
InChI=1S/C25H35O3P/c1-10-26-29-27-22-18(11-16(2)13-20(22)24(4,5)6)15-19-12-17(3)14-21(23(19)28-29)25(7,8)9/h11-14H,10,15H2,1-9H3
InChIKey
XIBCIRQPAAFHNK-UHFFFAOYSA-N
Canonic Smiles
CCOP1Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C
Isomeric Smiles
P1(Oc2c(cc(cc2Cc2c(c(cc(c2)C)C(C)(C)C)O1)C)C(C)(C)C)OCC
Calculated Properties
JChem
Acid pKa
13.783904
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.834586
LogD (pH = 7.4)
8.834699
Log P
8.8347
Molar Refractivity
123.3739
Polarizability
47.50217
Polar Surface Area
27.69
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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